1-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-3-methylpentane-1,2-dione

• ChemBase编号: 325990
• 分子式: C25H34FN3O3
• 平均质量: 443.5541632
• 单一同位素质量: 443.25842018
• SMILES: C1(C2(C1)CCN(C(=O)C(=O)C(CC)C)CC2)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCC(C(=O)C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C25H34FN3O3/c1-3-18(2)22(30)24(32)28-9-7-25(8-10-28)16-21(25)23(31)29-13-11-27(12-14-29)17-19-5-4-6-20(26)15-19/h4-6,15,18,21H,3,7-14,16-17H2,1-2H3
• InChIKey: CYHWKDZTWLHOEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-3-methylpentane-1,2-dione
• IUPAC传统名: 1-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-3-methylpentane-1,2-dione
• 别名: 1-(1-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]oct-6-yl)-3-methyl-1-oxo-2-pentanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.111986
• LogD (pH = 7.4): 2.914786
• Log P: 2.9455295
• 摩尔折射率: 121.5058 cm^3
• 极化性: 46.823338 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.81
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5